3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea

C33H35FN4O5S2 — CID 66814568

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O5S2/c1-44(40)32-17-11-28(12-18-32)38(33(39)35-26-7-5-25(34)6-8-26)29-19-21-37(22-20-29)23-24-3-13-30(14-4-24)43-31-15-9-27(10-16-31)36-45(2,41)42/h3-18,29,36H,19-23H2,1-2H3,(H,35,39)
InChIKeyGTSDPNRTOCHVPI-UHFFFAOYSA-N
MW650.80 g/mol
LogP6.43
Rot. Bonds10

About 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea (PubChem CID 66814568) has the molecular formula C33H35FN4O5S2 and a molecular weight of 650.80 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
PubChem CID66814568
Molecular FormulaC33H35FN4O5S2
Molecular Weight650.80 g/mol
Exact Mass650.20
IUPAC Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O5S2/c1-44(40)32-17-11-28(12-18-32)38(33(39)35-26-7-5-25(34)6-8-26)29-19-21-37(22-20-29)23-24-3-13-30(14-4-24)43-31-15-9-27(10-16-31)36-45(2,41)42/h3-18,29,36H,19-23H2,1-2H3,(H,35,39)
InChIKeyGTSDPNRTOCHVPI-UHFFFAOYSA-N
XLogP6.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
CID 67038369
1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 87244883
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 67038865
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
CID 67038667
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
CID 66814164
1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320560

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea (CID 66814568) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea is CS(=O)c1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea?
The InChIKey is GTSDPNRTOCHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5S2/c1-44(40)32-17-11-28(12-18-32)38(33(39)35-26-7-5-25(34)6-8-26)29-19-21-37(22-20-29)23-24-3-13-30(14-4-24)43-31-15-9-27(10-16-31)36-45(2,41)42/h3-18,29,36H,19-23H2,1-2H3,(H,35,39).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea has a molecular weight of 650.80 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea is sourced from PubChem (CID 66814568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).